methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-4-acetamidobenzoate

• ChemBase编号: 158848
• 分子式: C21H22N2O6
• 平均质量: 398.40918
• 单一同位素质量: 398.14778643
• SMILES: c1c(ccc(c1OC(=O)C)C(=O)c1cc(ccc1C(=O)OC)NC(=O)C)N(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1C(=O)c1ccc(cc1OC(=O)C)N(C)C)NC(=O)C
• InChI: InChI=1S/C21H22N2O6/c1-12(24)22-14-6-8-16(21(27)28-5)18(10-14)20(26)17-9-7-15(23(3)4)11-19(17)29-13(2)25/h6-11H,1-5H3,(H,22,24)
• InChIKey: GQQPQGQNOKOAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-4-acetamidobenzoate
• IUPAC传统名: methyl 2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]-4-acetamidobenzoate
• 别名: 4-(Acetylamino)-2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]benzoic Acid Methyl Ester; 5'-Acetamido-2-acetoxy-4-dimethylamino-2'-methoxycarbonylbenzophenone; 5-(Acetylamino)-2-[2-(acetyloxy)-4-(dimethylamino)benzoyl]benzoic Acid Methyl Ester; 4'-Acetamido-2-acetoxy-4-dimethylamino-2'-methoxycarbonylbenzophenone

登记号

• CAS号: 351421-17-5; 351421-18-6
• PubChem SID: 162252983
• PubChem CID: 4664707

理论计算性质

• Acid pKa: 13.391646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3888617
• LogD (pH = 7.4): 2.3890877
• Log P: 2.389091
• 摩尔折射率: 109.0828 cm^3
• 极化性: 40.57188 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%

详细说明

Toronto Research Chemicals - A135000

An intermediate used for the preparation of rhodamine derivatives as fluorescent labels.

Toronto Research Chemicals - A135005

An intermediate used for the preparation of rhodamine derivatives as fluorescent labels.